[(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate

C22H32N6O7S — CID 177497137

IUPAC[(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COS(=O)N3C(C)(C)CC(=O)C3(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C22H32N6O7S/c1-11(2)18(31)25-20-24-17-16(19(32)26-20)23-10-27(17)15-7-12(29)13(35-15)9-34-36(33)28-21(3,4)8-14(30)22(28,5)6/h10-13,15,29H,7-9H2,1-6H3,(H2,24,25,26,31,32)/t12-,13+,15+,36?/m0/s1
InChIKeyBWGQRTAXGWZRON-JHUVKMDTSA-N
MW524.60 g/mol
LogP0.79
Rot. Bonds7

About [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate

[(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate (PubChem CID 177497137) has the molecular formula C22H32N6O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate
PubChem CID177497137
Molecular FormulaC22H32N6O7S
Molecular Weight524.60 g/mol
Exact Mass524.21
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COS(=O)N3C(C)(C)CC(=O)C3(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C22H32N6O7S/c1-11(2)18(31)25-20-24-17-16(19(32)26-20)23-10-27(17)15-7-12(29)13(35-15)9-34-36(33)28-21(3,4)8-14(30)22(28,5)6/h10-13,15,29H,7-9H2,1-6H3,(H2,24,25,26,31,32)/t12-,13+,15+,36?/m0/s1
InChIKeyBWGQRTAXGWZRON-JHUVKMDTSA-N
XLogP0.79
TPSA168.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate with MolForge

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Related Compounds

N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392
N-[9-[(2R,4S,5S)-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 136675416
[(2R,3S,5S)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 4-oxopentanoate
CID 135401504
N-[9-[(4S)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140564436
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
2-methyl-N-[9-[(2R,5R)-5-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]propanamide
CID 136601125
N-[9-[(2R,5R)-4-[(tert-butyldisulfanyl)methoxy]-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 140914346
N-[9-[(3R,4R,5S)-4-hydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 167508867
N-[9-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 166559434
N-[9-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137249436
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
N-[9-[(2R,3R,4R,5R)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 170333968

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate (CID 177497137) is [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate is CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COS(=O)N3C(C)(C)CC(=O)C3(C)C)O2)c(=O)[nH]1.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate?
The InChIKey is BWGQRTAXGWZRON-JHUVKMDTSA-N. The full InChI is InChI=1S/C22H32N6O7S/c1-11(2)18(31)25-20-24-17-16(19(32)26-20)23-10-27(17)15-7-12(29)13(35-15)9-34-36(33)28-21(3,4)8-14(30)22(28,5)6/h10-13,15,29H,7-9H2,1-6H3,(H2,24,25,26,31,32)/t12-,13+,15+,36?/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate?
[(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate has a molecular weight of 524.60 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-2-yl]methyl 2,2,5,5-tetramethyl-3-oxopyrrolidine-1-sulfinate is sourced from PubChem (CID 177497137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).